5-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]quinoxaline

• ChemBase ID: 695035
• Molecular Formular: C18H19N3O
• Molecular Mass: 293.36296
• Monoisotopic Mass: 293.15281224
• SMILES: N1(C(=O)c2c3nccnc3ccc2)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C18H19N3O/c1-12-5-6-13-10-21(11-14(13)9-12)18(22)15-3-2-4-16-17(15)20-8-7-19-16/h2-5,7-8,13-14H,6,9-11H2,1H3/t13-,14+/m1/s1
• InChIKey: SLKGERNRTHVOHF-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]quinoxaline
• IUPAC Traditional name: 5-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]quinoxaline
• Synonyms: 5-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]carbonyl}quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0396612
• LogD (pH = 7.4): 2.039665
• Log P: 2.039665
• Molar Refractivity: 85.6048 cm^3
• Polarizability: 33.784103 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.05
• LOG S: -2.24
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 1